Information card for entry 1573896

Structure parameters

• Formula: C17 H18 N4 O5 S
• Calculated formula: C17 H18 N4 O5 S
• SMILES: S=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(N(=O)=O)cc1.O1CCCC1
• Title of publication: The base-free multicomponent polymerization of elemental sulfur, difluoromethylene phosphobetaine and amines toward electron-deficient aromatic polythioureas
• Authors of publication: Yu, Yongjiang; Chen, Wang; Hu, Rongrong; Tang, Ben Zhong
• Journal of publication: Polymer Chemistry
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 1509 - 1518
• a: 6.9039 ± 0.0002 Å
• b: 10.665 ± 0.0003 Å
• c: 12.8313 ± 0.0006 Å
• α: 69.245 ± 0.004°
• β: 89.785 ± 0.003°
• γ: 83.28 ± 0.002°
• Cell volume: 876.66 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No